ID: ALA3989027
Chembl Id: CHEMBL3989027
PubChem CID: 134158089
Max Phase: Preclinical
Molecular Formula: C17H18F2N6O
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1ncc2c(NC3CCOCC3)nc(Nc3ccc(F)c(F)c3)nc21
Standard InChI: InChI=1S/C17H18F2N6O/c1-25-16-12(9-20-25)15(21-10-4-6-26-7-5-10)23-17(24-16)22-11-2-3-13(18)14(19)8-11/h2-3,8-10H,4-7H2,1H3,(H2,21,22,23,24)
Standard InChI Key: HZUIWKHPCXIDRX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 360.37 | Molecular Weight (Monoisotopic): 360.1510 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.67 | CX Basic pKa: 3.50 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -2.17 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
